3-[(5-aminoquinolin-8-yl)methylsulfanyl]-2-methylpropan-1-ol

C14H18N2OS — CID 66104423

IUPAC3-[(5-aminoquinolin-8-yl)methylsulfanyl]-2-methylpropan-1-ol
SMILESCC(CO)CSCc1ccc(N)c2cccnc12
InChIInChI=1S/C14H18N2OS/c1-10(7-17)8-18-9-11-4-5-13(15)12-3-2-6-16-14(11)12/h2-6,10,17H,7-9,15H2,1H3
InChIKeyFXJJXNJQGKGQRH-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.68
Rot. Bonds5

About 3-[(5-aminoquinolin-8-yl)methylsulfanyl]-2-methylpropan-1-ol

3-[(5-aminoquinolin-8-yl)methylsulfanyl]-2-methylpropan-1-ol (PubChem CID 66104423) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-[(5-aminoquinolin-8-yl)methylsulfanyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[(5-aminoquinolin-8-yl)methylsulfanyl]-2-methylpropan-1-ol
PubChem CID66104423
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name3-[(5-aminoquinolin-8-yl)methylsulfanyl]-2-methylpropan-1-ol
SMILESCC(CO)CSCc1ccc(N)c2cccnc12
InChIInChI=1S/C14H18N2OS/c1-10(7-17)8-18-9-11-4-5-13(15)12-3-2-6-16-14(11)12/h2-6,10,17H,7-9,15H2,1H3
InChIKeyFXJJXNJQGKGQRH-UHFFFAOYSA-N
XLogP2.68
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 66104771
1-[(5-aminoquinolin-8-yl)methyl-methylamino]propan-2-ol
CID 62334736
8-(propan-2-ylsulfinylmethyl)quinolin-5-amine
CID 61289256
8-[(3-methylphenyl)sulfanylmethyl]quinolin-5-amine
CID 61244156
1-[1-[(5-aminoquinolin-8-yl)methyl]piperidin-4-yl]ethanol
CID 106835491
8-[[butan-2-yl(ethyl)amino]methyl]quinolin-5-amine
CID 43376007
8-[(2,5-difluorophenyl)sulfanylmethyl]quinolin-5-amine
CID 43518973
5-amino-N-(4-hydroxypentan-2-yl)quinoline-8-sulfonamide
CID 104850522
8-[(1-methyltetrazol-5-yl)sulfanylmethyl]quinolin-5-amine
CID 43376990
8-[[ethyl(2-methylpropyl)amino]methyl]quinolin-5-amine
CID 43375996
8-[[methoxy(methyl)amino]methyl]quinolin-5-amine
CID 43627608
8-[[1-methoxypropan-2-yl(methyl)amino]methyl]quinolin-5-amine
CID 61450348

Frequently Asked Questions

What is the IUPAC name of 3-[(5-aminoquinolin-8-yl)methylsulfanyl]-2-methylpropan-1-ol?
The IUPAC name of 3-[(5-aminoquinolin-8-yl)methylsulfanyl]-2-methylpropan-1-ol (CID 66104423) is 3-[(5-aminoquinolin-8-yl)methylsulfanyl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[(5-aminoquinolin-8-yl)methylsulfanyl]-2-methylpropan-1-ol?
The canonical SMILES for 3-[(5-aminoquinolin-8-yl)methylsulfanyl]-2-methylpropan-1-ol is CC(CO)CSCc1ccc(N)c2cccnc12.
What is the InChIKey of 3-[(5-aminoquinolin-8-yl)methylsulfanyl]-2-methylpropan-1-ol?
The InChIKey is FXJJXNJQGKGQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-10(7-17)8-18-9-11-4-5-13(15)12-3-2-6-16-14(11)12/h2-6,10,17H,7-9,15H2,1H3.
What are the key properties of 3-[(5-aminoquinolin-8-yl)methylsulfanyl]-2-methylpropan-1-ol?
3-[(5-aminoquinolin-8-yl)methylsulfanyl]-2-methylpropan-1-ol has a molecular weight of 262.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-aminoquinolin-8-yl)methylsulfanyl]-2-methylpropan-1-ol is sourced from PubChem (CID 66104423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).